def write(self, filename):
self.log('%s: Writing to %s' % (self.__class__.__name__, filename))
writer = Writer(filename,
self.world,
mode='w',
tag=self.__class__.ulmtag)
writer.write(version=self.__class__.version)
writer.write(time=self.time)
writer.write(foldedfreqs_f=[ff.todict() for ff in self.foldedfreqs_f])
wfs = self.wfs
write_uMM(wfs, writer, 'rho0_uMM', self.rho0_uMM)
wlist = range(self.Nw)
write_wuMM(wfs, writer, 'FReDrho_wuMM', self.FReDrho_wuMM, wlist)
write_wuMM(wfs, writer, 'FImDrho_wuMM', self.FImDrho_wuMM, wlist)
writer.close()
def write(self, filename):
self.log('%s: Writing to %s' % (self.__class__.__name__, filename))
writer = Writer(filename,
self.world,
mode='w',
tag=self.__class__.ulmtag)
writer.write(version=self.__class__.version)
wfs = self.wfs
writer.write(ha=Hartree)
write_uMM(wfs, writer, 'S_uMM', self.S_uMM)
wfs.write_wave_functions(writer)
wfs.write_eigenvalues(writer)
wfs.write_occupations(writer)
# write_unM(wfs, writer, 'C0_unM', self.C0_unM)
# write_un(wfs, writer, 'eig_un', self.eig_un)
# write_un(wfs, writer, 'occ_un', self.occ_un)
for arg in self.readwrite_attrs:
writer.write(arg, getattr(self, arg))
writer.close()
class WaveFunctionWriter(TDDFTObserver):
version = 3
ulmtag = 'WFW'
ulmtag_split = ulmtag + 'split'
def __init__(self, paw, filename, split=False, interval=1):
TDDFTObserver.__init__(self, paw, interval)
self.split = split
if paw.niter == 0:
self.writer = Writer(filename,
paw.world,
mode='w',
tag=self.__class__.ulmtag)
self.writer.write(version=self.__class__.version)
self.writer.write(split=self.split)
self.writer.sync()
self.index = 1
else:
# Check the earlier file
reader = WaveFunctionReader(filename)
assert reader.version == self.__class__.version
self.split = reader.split # Use the earlier split value
self.index = len(reader)
reader.close()
# Append to earlier file
self.writer = Writer(filename,
paw.world,
mode='a',
tag=self.__class__.ulmtag)
if self.split:
name, ext = tuple(filename.rsplit('.', 1))
self.split_filename_fmt = name + '-%06d.' + ext
def _update(self, paw):
# Write metadata to main writer
self.writer.write(niter=paw.niter, time=paw.time, action=paw.action)
if paw.action == 'kick':
self.writer.write(kick_strength=paw.kick_strength)
if self.split:
# Use separate writer for actual data
filename = self.split_filename_fmt % self.index
writer = Writer(filename,
paw.world,
mode='w',
tag=self.__class__.ulmtag_split)
else:
# Use the same writer for actual data
writer = self.writer
w = writer.child('wave_functions')
paw.wfs.write_wave_functions(w)
paw.wfs.write_occupations(w)
if self.split:
writer.close()
# Sync the main writer
self.writer.sync()
self.index += 1
def __del__(self):
self.writer.close()
TDDFTObserver.__del__(self)